(3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine

C18H12F7NO — CID 163265806

IUPAC(3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine
SMILESC=C(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H12F7NO/c1-9(17(20,21)22)13-7-12-15(27-8-16(12,2)18(23,24)25)14(26-13)10-3-5-11(19)6-4-10/h3-7H,1,8H2,2H3/t16-/m1/s1
InChIKeyKTTDYXDWBHKPAC-MRXNPFEDSA-N
MW391.29 g/mol
LogP5.68
Rot. Bonds2

About (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine

(3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine (PubChem CID 163265806) has the molecular formula C18H12F7NO and a molecular weight of 391.29 g/mol. Its IUPAC name is (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine
PubChem CID163265806
Molecular FormulaC18H12F7NO
Molecular Weight391.29 g/mol
Exact Mass391.08
IUPAC Name(3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine
SMILESC=C(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H12F7NO/c1-9(17(20,21)22)13-7-12-15(27-8-16(12,2)18(23,24)25)14(26-13)10-3-5-11(19)6-4-10/h3-7H,1,8H2,2H3/t16-/m1/s1
InChIKeyKTTDYXDWBHKPAC-MRXNPFEDSA-N
XLogP5.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine with MolForge

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Related Compounds

3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine
CID 156872917
(2S)-3-amino-1,1,1-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-(2-hydroxypropan-2-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propan-2-ol
CID 156872640
(2R)-3-amino-2-[(3S)-3-tert-butyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 122501499
2,2,2-trifluoro-1-[7-(4-fluorophenyl)-3-(iodomethyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethanol
CID 156872788
(3R)-3-ethyl-7-(4-fluorophenyl)-3-methyl-5-[(2R)-2-(trifluoromethyl)oxiran-2-yl]-2H-furo[2,3-c]pyridine
CID 164990741
tert-butyl N-[(3R)-5-(1-cyclopropylethenyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate
CID 164740642
3-amino-1,1,1-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propan-2-ol
CID 166783129
N-[3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propyl]formamide
CID 156872756
(2S)-2-[(3R)-3-ethyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]butan-2-ol;(2R)-2-[(3S)-7-(4-fluorophenyl)-3-(hydroxymethyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]butan-2-ol
CID 167650140
(3R)-N-(2,2-difluoroethyl)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-3-(fluoroamino)-2-hydroxypropan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 156872805
3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-5-iodo-2H-furo[2,3-c]pyridine
CID 156872359
N-[(3R)-7-(4-fluorophenyl)-5-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
CID 166680757

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine?
The IUPAC name of (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine (CID 163265806) is (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine?
The canonical SMILES for (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine is C=C(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine?
The InChIKey is KTTDYXDWBHKPAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H12F7NO/c1-9(17(20,21)22)13-7-12-15(27-8-16(12,2)18(23,24)25)14(26-13)10-3-5-11(19)6-4-10/h3-7H,1,8H2,2H3/t16-/m1/s1.
What are the key properties of (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine?
(3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine has a molecular weight of 391.29 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(4-fluorophenyl)-3-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 163265806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).